3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid

C₁₂₂H₁₁₃F₄N₂₁O₇S₂ — CID 158468208

About 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid

3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid (PubChem CID 158468208) has the molecular formula C₁₂₂H₁₁₃F₄N₂₁O₇S₂ and a molecular weight of 2125.51 g/mol. Its IUPAC name is 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid
• PubChem CID: 158468208
• Molecular Formula: C₁₂₂H₁₁₃F₄N₂₁O₇S₂
• Molecular Weight: 2125.51 g/mol
• Exact Mass: 2123.85
• IUPAC Name: 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid
• SMILES: CC(C)(C)C(N)CC(=O)O.CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2[nH]nc3ncc(F)cc23)n1.CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.CS(=O)c1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.CSc1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1
• InChI: InChI=1S/C37H34FN5O2.C30H22FN5OS.C30H22FN5S.C18H20FN5O2.C7H15NO2/c1-36(2,3)28(22-32(44)45)21-30-19-20-39-34(41-30)33-31-23-29(38)24-40-35(31)43(42-33)37(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;1-38(37)26-17-18-32-28(34-26)27-25-19-24(31)20-33-29(25)36(35-27)30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-37-26-17-18-32-28(34-26)27-25-19-24(31)20-33-29(25)36(35-27)30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-18(2,3)10(7-14(25)26)6-12-4-5-20-17(22-12)15-13-8-11(19)9-21-16(13)24-23-15;1-7(2,3)5(8)4-6(9)10/h4-20,23-24,28H,21-22H2,1-3H3,(H,44,45);2-20H,1H3;2-20H,1H3;4-5,8-10H,6-7H2,1-3H3,(H,25,26)(H,21,23,24);5H,4,8H2,1-3H3,(H,9,10)/t28-;;;10-;/m1..1./s1
• InChIKey: HGAHCXZWZWZKHF-MIYMWYNDSA-N
• XLogP: 23.81
• TPSA: 391.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2125.51
LogP ≤ 5	23.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid?

The IUPAC name of 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid (CID 158468208) is 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid.

What is the SMILES notation for 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid?

The canonical SMILES for 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid is CC(C)(C)C(N)CC(=O)O.CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2[nH]nc3ncc(F)cc23)n1.CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.CS(=O)c1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.CSc1ccnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.

What is the InChIKey of 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid?

The InChIKey is HGAHCXZWZWZKHF-MIYMWYNDSA-N. The full InChI is InChI=1S/C37H34FN5O2.C30H22FN5OS.C30H22FN5S.C18H20FN5O2.C7H15NO2/c1-36(2,3)28(22-32(44)45)21-30-19-20-39-34(41-30)33-31-23-29(38)24-40-35(31)43(42-33)37(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;1-38(37)26-17-18-32-28(34-26)27-25-19-24(31)20-33-29(25)36(35-27)30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-37-26-17-18-32-28(34-26)27-25-19-24(31)20-33-29(25)36(35-27)30(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-18(2,3)10(7-14(25)26)6-12-4-5-20-17(22-12)15-13-8-11(19)9-21-16(13)24-23-15;1-7(2,3)5(8)4-6(9)10/h4-20,23-24,28H,21-22H2,1-3H3,(H,44,45);2-20H,1H3;2-20H,1H3;4-5,8-10H,6-7H2,1-3H3,(H,25,26)(H,21,23,24);5H,4,8H2,1-3H3,(H,9,10)/t28-;;;10-;/m1..1./s1.

What are the key properties of 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid?

3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 2125.51 g/mol, XLogP of 23.81, 28 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4,4-dimethylpentanoic acid;5-fluoro-3-(4-methylsulfanylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;5-fluoro-3-(4-methylsulfinylpyrimidin-2-yl)-1-tritylpyrazolo[5,4-b]pyridine;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 158468208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158468208 — identifiers, structure, computed properties (public domain)

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